title: Calculations for millions of atoms with density functional theory: linear scaling shows its potential.
abstract: An overview of the CONQUEST linear scaling density functional theory (DFT) code is given, focusing particularly on the scaling behaviour on modern high-performance computing platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed number of atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.
authors.affiliation: Thomas Young Centre, UCL, Gower St, London WC1E 6BT, UK. david.bowler@ucl.ac.uk
authors.forename: D R
authors.initials: DR
authors.lastname: Bowler
authors.forename: T
authors.initials: T
authors.lastname: Miyazaki
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D008962:Models, Theoretical; D011789:Quantum Theory